2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol

C21H18BrFO3 — CID 58185161

IUPAC2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CCc2cc(F)ccc2Oc2ccc(Br)cc2)c1
InChIInChI=1S/C21H18BrFO3/c1-25-19-9-10-20(24)14(13-19)2-3-15-12-17(23)6-11-21(15)26-18-7-4-16(22)5-8-18/h4-13,24H,2-3H2,1H3
InChIKeyNTPRHYNHHPEIEG-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.88
Rot. Bonds6

About 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol

2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol (PubChem CID 58185161) has the molecular formula C21H18BrFO3 and a molecular weight of 417.27 g/mol. Its IUPAC name is 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol
PubChem CID58185161
Molecular FormulaC21H18BrFO3
Molecular Weight417.27 g/mol
Exact Mass416.04
IUPAC Name2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CCc2cc(F)ccc2Oc2ccc(Br)cc2)c1
InChIInChI=1S/C21H18BrFO3/c1-25-19-9-10-20(24)14(13-19)2-3-15-12-17(23)6-11-21(15)26-18-7-4-16(22)5-8-18/h4-13,24H,2-3H2,1H3
InChIKeyNTPRHYNHHPEIEG-UHFFFAOYSA-N
XLogP5.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol?
The IUPAC name of 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol (CID 58185161) is 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol is COc1ccc(O)c(CCc2cc(F)ccc2Oc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol?
The InChIKey is NTPRHYNHHPEIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFO3/c1-25-19-9-10-20(24)14(13-19)2-3-15-12-17(23)6-11-21(15)26-18-7-4-16(22)5-8-18/h4-13,24H,2-3H2,1H3.
What are the key properties of 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol?
2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol has a molecular weight of 417.27 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol is sourced from PubChem (CID 58185161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).